1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one

• ChemBase ID: 548804
• Molecular Formular: C20H26ClN3O2
• Molecular Mass: 375.89234
• Monoisotopic Mass: 375.17135477
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCC(Oc2c(Cl)cccc2)CC1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCC(CC1)Oc1ccccc1Cl
• InChI: InChI=1S/C20H26ClN3O2/c1-14(2)19-22-10-13-24(19)15(3)20(25)23-11-8-16(9-12-23)26-18-7-5-4-6-17(18)21/h4-7,10,13-16H,8-9,11-12H2,1-3H3
• InChIKey: MBMVMERKHQVSRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC Traditional name: 1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-(2-isopropylimidazol-1-yl)propan-1-one
• Synonyms: 4-(2-chlorophenoxy)-1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4377654
• LogD (pH = 7.4): 3.2558413
• Log P: 3.3884516
• Molar Refractivity: 102.5347 cm^3
• Polarizability: 39.96381 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.48
• LOG S: -4.91
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5